LAMMPS (8 Feb 2023)
Processor partition = 2
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 32 pad
variable out_freq string 100
variable job_name string H2

units      real
atom_style full
pair_style table linear 10000

neighbor 2.0 bin
neigh_modify every 1 delay 0 check no

read_data H2.data
Reading data file ...
  orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  180 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

pair_coeff 1 * pair.table PAIR_H2
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)

timestep        0.001

velocity all create 1.0 1985 rot yes dist gaussian

fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4

thermo_style    custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
thermo_modify   colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
thermo          ${out_freq}
thermo          100

#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd

#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2

run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.55117
  ghost atom cutoff = 11.55117
  binsize = 5.775585, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
   Step          Temp          PotEng         TotEng          Pzz          espring         T_ring         virial    
         0   1             -50.292986     -49.759421      16.18218       0              0              4.331435e-14 
       100   1.0008585     -50.292972     -49.758949      16.185544      6.2619058e-07  4.6642574     -0.0025876701 
       200   1.0034473     -50.292959     -49.757555      16.193637      2.4778684e-06  4.6763219     -0.0051513312 
       300   1.0078065     -50.292946     -49.755216      16.20654       5.4785827e-06  4.6966366     -0.0076677455 
       400   1.0140035     -50.292935     -49.751898      16.224472      9.5136721e-06  4.7255165     -0.010116117  
       500   1.022135      -50.292924     -49.747548      16.247769      1.4445387e-05  4.7634112     -0.012478816  
       600   1.0323281     -50.292913     -49.742099      16.276857      2.0128019e-05  4.810914      -0.014741354  
       700   1.044744      -50.292903     -49.735464      16.312269      2.6420278e-05  4.868775      -0.01689316   
       800   1.0595807     -50.292893     -49.727538      16.354636      3.3193675e-05  4.9379181     -0.018925599  
       900   1.0770788     -50.292883     -49.718191      16.404759      4.0337059e-05  5.0194633     -0.020834008  
      1000   1.0975267     -50.292873     -49.707271      16.463535      4.7758112e-05  5.114756      -0.022615739  
      1100   1.1212696     -50.292864     -49.694594      16.532005      5.5382858e-05  5.2254042     -0.024272115  
      1200   1.1487191     -50.292855     -49.679939      16.611504      6.3154057e-05  5.3533255     -0.025805429  
      1300   1.180366      -50.292847     -49.663045      16.703525      7.1029151e-05  5.5008084     -0.027221135  
      1400   1.2167974     -50.292839     -49.643599      16.809904      7.8978147e-05  5.6705878     -0.028525093  
      1500   1.2587168     -50.292831     -49.621224      16.932872      8.6981686e-05  5.8659431     -0.029723588  
      1600   1.3069711     -50.292824     -49.59547       17.075101      9.5029394e-05  6.0908207     -0.030823313  
      1700   1.362584      -50.292817     -49.56579       17.239763      0.00010311856  6.3499909     -0.031831844  
      1800   1.4267984     -50.29281      -49.53152       17.430752      0.00011125314  6.6492468     -0.032756757  
      1900   1.5011313     -50.292803     -49.491852      17.652797      0.00011944307  6.995657      -0.033606551  
      2000   1.5874422     -50.292796     -49.445792      17.911722      0.00012770381  7.3978879     -0.034390022  
      2100   1.6880212     -50.292789     -49.39212       18.214723      0.00013605623  7.866612      -0.035116463  
      2200   1.8057005     -50.292782     -49.329324      18.570726      0.00014452669  8.4150275     -0.035795677  
      2300   1.9439945     -50.292774     -49.255527      18.990774      0.00015314733  9.0595131     -0.036438481  
      2400   2.1072765     -50.292765     -49.168396      19.488686      0.00016195668  9.8204493     -0.037057048  
      2500   2.3009969     -50.292755     -49.065024      20.081627      0.00017100046  10.723236     -0.037663926  
      2600   2.5319487     -50.292742     -48.941783      20.791154      0.00018033268  11.799531     -0.038274916  
      2700   2.8085828     -50.292725     -48.794164      21.644055      0.00019001711  13.088716     -0.038907942  
      2800   3.1413656     -50.292704     -48.616581      22.673549      0.00020012896  14.63957      -0.039579122  
      2900   3.5431592     -50.292679     -48.402173      23.920341      0.00021075711  16.512031     -0.040310879  
      3000   4.0295773     -50.292645     -48.142604      25.434299      0.00022200654  18.778864     -0.041129941  
      3100   4.6192303     -50.292603     -47.827943      27.274622      0.00023400135  21.526798     -0.042063049  
      3200   5.3337183     -50.292548     -47.446663      29.510189      0.00024688797  24.856495     -0.043138944  
      3300   6.1971521     -50.292476     -46.985893      32.218076      0.00026083874  28.880319     -0.044388363  
      3400   7.2349077     -50.292383     -46.432089      35.479408      0.00027605543  33.716526     -0.04584988   
      3500   8.4712558     -50.292263     -45.772298      39.371841      0.00029277252  39.478225     -0.04755723   
      3600   9.9255215     -50.292106     -44.996195      43.95768       0.00031125948  46.255476     -0.04955234   
      3700   11.606583     -50.291907     -44.099041      49.265647      0.00033182131  54.089653     -0.051868152  
      3800   13.505895     -50.291653     -43.08538       55.269674      0.00035479603  62.940934     -0.060893692  
      3900   15.589876     -50.291332     -41.973119      61.864426      0.00038054772  72.652823     -0.064129637  
      4000   17.793337     -50.290932     -40.79703       68.843904      0.00040945342  82.921517     -0.070448746  
      4100   20.016417     -50.290444     -39.610385      75.893194      0.0004418827   93.281639     -0.087116518  
      4200   22.127771     -50.289857     -38.483253      82.59793       0.00047816979  103.12109     -0.097527157  
      4300   23.975968     -50.289169     -37.496432      88.481352      0.00051857989  111.73416     -0.10722194   
      4400   25.408977     -50.288385     -36.731045      93.065749      0.00056327427  118.41235     -0.11892611   
      4500   26.298632     -50.287506     -36.255477      95.950674      0.0006122807   122.55837     -0.1303584    
      4600   26.564268     -50.286547     -36.112784      96.88563       0.00066547749  123.79631     -0.14166752   
      4700   26.188807     -50.285529     -36.312099      95.820823      0.00072259756  122.04656     -0.15261419   
      4800   25.222299     -50.284475     -36.826739      92.916226      0.00078325554  117.54238     -0.16209083   
      4900   23.771855     -50.283413     -37.599583      88.509238      0.00084699472  110.78294     -0.17260047   
      5000   21.98111      -50.282357     -38.554006      83.049726      0.00091334478  102.43761     -0.18258656   
      5100   20.005206     -50.281326     -39.607248      77.020285      0.0009818775   93.229392     -0.17186696   
      5200   17.987631     -50.28033      -40.68276       70.86497       0.0010522474   83.826973     -0.18260146   
      5300   16.043616     -50.279377     -41.719065      64.938011      0.0011242079   74.767366     -0.18655435   
      5400   14.252181     -50.278457     -42.673992      59.48099       0.0011976018   66.41882      -0.20222138   
      5500   12.656323     -50.277568     -43.524597      54.622777      0.0012723319   58.981714     -0.21168712   
      5600   11.269064     -50.276696     -44.263917      50.401002      0.0013483229   52.516731     -0.20187998   
      5700   10.082312     -50.275828     -44.896259      46.788408      0.0014254889   46.986161     -0.22324171   
      5800   9.0757866     -50.274951     -45.432429      43.722025      0.0015037137   42.295494     -0.23860695   
      5900   8.2242212     -50.274058     -45.885902      41.123761      0.0015828465   38.326981     -0.25414759   
      6000   7.5021821     -50.273138     -46.270236      38.916656      0.0016627103   34.962093     -0.26976048   
      6100   6.8866987     -50.272182     -46.597681      37.031655      0.0017431162   32.093783     -0.28539248   
      6200   6.3583012     -50.27119      -46.878623      35.410368      0.0018238791   29.631315     -0.30095674   
      6300   5.9011035     -50.270159     -47.121537      34.005676      0.0019048302   27.500656     -0.31640935   
      6400   5.502422      -50.269086     -47.333186      32.779933      0.0019858256   25.642698     -0.33171137   
      6500   5.1522361     -50.267972     -47.518919      31.703747      0.0020667509   24.010742     -0.34682514   
      6600   4.8426527     -50.266817     -47.682947      30.753955      0.0021475225   22.568004     -0.36173006   
      6700   4.5674405     -50.265625     -47.828599      29.911814      0.0022280866   21.285445     -0.37640709   
      6800   4.3216522     -50.264395     -47.958513      29.163452      0.0023084174   20.140008     -0.39085666   
      6900   4.1013282     -50.26313      -48.074805      28.496518      0.0023885139   19.113242     -0.40506248   
      7000   3.9032702     -50.261831     -48.179183      27.90194       0.0024683969   18.19024      -0.41901469   
      7100   3.724868      -50.2605       -48.273041      27.371896      0.0025481062   17.35884      -0.43272933   
      7200   3.5639695     -50.259138     -48.357529      26.89966       0.0026276974   16.609012     -0.44620638   
      7300   3.4187816     -50.257743     -48.433601      26.480439      0.0027072396   15.932399     -0.45945212   
      7400   3.2877948     -50.256318     -48.502066      26.109145      0.0027868133   15.321967     -0.47246434   
      7500   3.1697267     -50.254865     -48.56361       25.781971      0.0028665077   14.77174      -0.48526006   
      7600   3.0634774     -50.25338      -48.618816      25.495767      0.0029464195   14.276591     -0.49784679   
      7700   2.9680959     -50.251868     -48.668196      25.247434      0.0030266508   13.832088     -0.51022378   
      7800   2.8827533     -50.250324     -48.712188      25.034584      0.0031073072   13.43437      -0.52242006   
      7900   2.8067218     -50.248752     -48.751183      24.854648      0.0031884966   13.080044     -0.53441576   
      8000   2.739358      -50.247146     -48.78552       24.705902      0.0032703269   12.766111     -0.54625728   
      8100   2.6800884     -50.245512     -48.815511      24.586269      0.003352905    12.4899       -0.55792685   
      8200   2.6283988     -50.243847     -48.841426      24.493934      0.0034363346   12.249013     -0.56944906   
      8300   2.5838233     -50.242148     -48.86351       24.42802       0.0035207151   12.041279     -0.58082697   
      8400   2.5459368     -50.240416     -48.881994      24.386467      0.0036061405   11.864719     -0.59207404   
      8500   2.5143471     -50.23866      -48.897093      24.367425      0.0036926982   11.717503     -0.6031939    
      8600   2.4886884     -50.236867     -48.90899       24.370737      0.0037804687   11.597926     -0.61420631   
      8700   2.4686158     -50.235045     -48.917878      24.393872      0.003869526    11.504383     -0.62511248   
      8800   2.4538005     -50.233192     -48.92393       24.436221      0.0039599381   11.43534      -0.63592614   
      8900   2.4439261     -50.231311     -48.927318      24.495987      0.0040517678   11.389323     -0.64665221   
      9000   2.4386859     -50.229399     -48.928202      24.571919      0.0041450744   11.364902     -0.65730127   
      9100   2.4377812     -50.227462     -48.926747      24.662499      0.0042399143   11.360686     -0.66787619   
      9200   2.4409216     -50.225498     -48.923108      24.766278      0.0043363422   11.375321     -0.67839903   
      9300   2.447826      -50.223507     -48.917432      24.882071      0.0044344105   11.407497     -0.68886647   
      9400   2.4582258     -50.22149      -48.909866      25.008577      0.0045341695   11.455963     -0.69927895   
      9500   2.471869      -50.219451     -48.900548      25.143849      0.0046356651   11.519544     -0.70966102   
      9600   2.4885255     -50.217386     -48.889596      25.286999      0.004738938    11.597167     -0.6940583    
      9700   2.5079938     -50.215302     -48.877125      25.436871      0.0048440213   11.687895     -0.70437543   
      9800   2.5301066     -50.213198     -48.863222      25.59205       0.0049509399   11.790946     -0.71464807   
      9900   2.5547371     -50.211072     -48.847954      25.752316      0.0050597095   11.90573      -0.72487926   
     10000   2.5818031     -50.208928     -48.831368      25.916904      0.0051703368   12.031865     -0.73506701   
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms

Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9104     | 2.9104     | 2.9104     |   0.0 | 19.81
Bond    | 0.00098079 | 0.00098079 | 0.00098079 |   0.0 |  0.01
Neigh   | 6.6139     | 6.6139     | 6.6139     |   0.0 | 45.02
Comm    | 0.55394    | 0.55394    | 0.55394    |   0.0 |  3.77
Output  | 0.0030074  | 0.0030074  | 0.0030074  |   0.0 |  0.02
Modify  | 4.5374     | 4.5374     | 4.5374     |   0.0 | 30.89
Other   |            | 0.07132    |            |       |  0.49

Nlocal:            180 ave         180 max         180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1510 ave        1510 max        1510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          13680 ave       13680 max       13680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13680
Ave neighs/atom = 76
Ave special neighs/atom = 0
Neighbor list builds = 10000
Dangerous builds not checked
Total wall time: 0:00:14
